(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C23H20F5N5O — CID 10457729

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2/t17-/m1/s1
InChIKeyGBENEGAQSRUOPH-QGZVFWFLSA-N
MW477.44 g/mol
LogP3.68
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 10457729) has the molecular formula C23H20F5N5O and a molecular weight of 477.44 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID10457729
Molecular FormulaC23H20F5N5O
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2/t17-/m1/s1
InChIKeyGBENEGAQSRUOPH-QGZVFWFLSA-N
XLogP3.68
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one with MolForge

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Related Compounds

4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
hGPR91 antagonist 1
CID 53358775
4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
CID 142580242
3-amino-N-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187352
3-amino-N-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyridin-3-yl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187418
4-fluoro-N-[(1S,2S)-2-methyl-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580265
N-[1-[(1aR,7bS)-3-(2-methylpyrimidin-4-yl)-1,1a,2,7b-tetrahydrocyclopropa[h][1,5]naphthyridin-6-yl]cyclopropyl]-4-fluorobenzamide
CID 153581829
Pyrido[2,3-d]pyrimidin-7-one deriv. 53
CID 5328649
N-[7-[methyl(propan-2-yl)amino]-1,8-naphthyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143490
Pyrimidine-4-carboxamide, 59
CID 44520943
Pyrimidine-4-carboxamide, 61
CID 44520944
Pyrimidine-4-carboxamide, 60
CID 44520957

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 10457729) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is GBENEGAQSRUOPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 477.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 10457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).